A Systematic Approach for Understanding Slater–Gaussian Functions in Computational Chemistry

A systematic way to understand the intricacies of quantum mechanical computations done by a software package known as “Gaussian” is undertaken via an undergraduate research project. These computations involve the evaluation of key parameters in a fitting procedure to express a Slater-type orbital (S...

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Veröffentlicht in:	Journal of chemical education 2013-05, Vol.90 (5), p.609-612
Hauptverfasser:	Stewart, Brianna, Hylton, Derrick J, Ravi, Natarajan
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry College Science Computation Computational chemistry Computer Assisted Instruction Curricula Educational Technology Newton-Raphson method Normal distribution Optimization Organic chemistry Physics Programming languages Quantum Mechanics Quantum physics Science Instruction Science Process Skills Software Teaching Methods
Online-Zugang:	Volltext
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